6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate

C44H42F2N8O8 — CID 161296573

IUPAC6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate
SMILESC[C@H](Nc1cc(C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O.C[C@H](Nc1cc(C(=O)OC(C)(C)C)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C24H25FN4O4.C20H17FN4O4/c1-14(21(26)30)27-20-13-19(23(31)33-24(2,3)4)28-22(29-20)15-5-9-17(10-6-15)32-18-11-7-16(25)8-12-18;1-11(18(22)26)23-17-10-16(20(27)28)24-19(25-17)12-2-6-14(7-3-12)29-15-8-4-13(21)5-9-15/h5-14H,1-4H3,(H2,26,30)(H,27,28,29);2-11H,1H3,(H2,22,26)(H,27,28)(H,23,24,25)/t14-;11-/m00/s1
InChIKeyVHBATAIVRVXTEK-YLLOQBOYSA-N
MW848.86 g/mol
LogP7.37
Rot. Bonds14

About 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate

6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate (PubChem CID 161296573) has the molecular formula C44H42F2N8O8 and a molecular weight of 848.86 g/mol. Its IUPAC name is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate
PubChem CID161296573
Molecular FormulaC44H42F2N8O8
Molecular Weight848.86 g/mol
Exact Mass848.31
IUPAC Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate
SMILESC[C@H](Nc1cc(C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O.C[C@H](Nc1cc(C(=O)OC(C)(C)C)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C24H25FN4O4.C20H17FN4O4/c1-14(21(26)30)27-20-13-19(23(31)33-24(2,3)4)28-22(29-20)15-5-9-17(10-6-15)32-18-11-7-16(25)8-12-18;1-11(18(22)26)23-17-10-16(20(27)28)24-19(25-17)12-2-6-14(7-3-12)29-15-8-4-13(21)5-9-15/h5-14H,1-4H3,(H2,26,30)(H,27,28,29);2-11H,1H3,(H2,22,26)(H,27,28)(H,23,24,25)/t14-;11-/m00/s1
InChIKeyVHBATAIVRVXTEK-YLLOQBOYSA-N
XLogP7.37
TPSA243.86 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.86
LogP ≤ 57.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate?
The IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate (CID 161296573) is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate.
What is the SMILES notation for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate?
The canonical SMILES for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate is C[C@H](Nc1cc(C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O.C[C@H](Nc1cc(C(=O)OC(C)(C)C)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O.
What is the InChIKey of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate?
The InChIKey is VHBATAIVRVXTEK-YLLOQBOYSA-N. The full InChI is InChI=1S/C24H25FN4O4.C20H17FN4O4/c1-14(21(26)30)27-20-13-19(23(31)33-24(2,3)4)28-22(29-20)15-5-9-17(10-6-15)32-18-11-7-16(25)8-12-18;1-11(18(22)26)23-17-10-16(20(27)28)24-19(25-17)12-2-6-14(7-3-12)29-15-8-4-13(21)5-9-15/h5-14H,1-4H3,(H2,26,30)(H,27,28,29);2-11H,1H3,(H2,22,26)(H,27,28)(H,23,24,25)/t14-;11-/m00/s1.
What are the key properties of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate?
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate has a molecular weight of 848.86 g/mol, XLogP of 7.37, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 161296573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).